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TaICl3

Alexandria ALEX

Alex-ID: agm005888674 · 空间群: P2/c (#13)

基础信息

化学式
TaICl3
Alex-ID
agm005888674
元素数
3
位点数
20
空间群
P2/c (#13)
晶系
monoclinic
体积
1,124.70
ų
晶胞参数 a
8.8727
Å
晶胞参数 b
11.1615
Å
晶胞参数 c
11.3571
Å
α 角
90.00
°
β 角
89.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaICl3
Ta
4.00 · 20.0%
I
4.00 · 20.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0733
eV/atom
形成能
-1.3944
eV/atom
校正后总能量
-96.5453
eV
原始总能量
-96.5452
eV

电子结构

间接带隙
0.4531
eV
直接带隙
0.4561
eV
费米能级态密度
-0.4920
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7537_spg13

分解产物

Ta(ICl)2 Ta2Cl5 TaCl5

计算时间

2023-07-03 08:53:43.376324

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005888674).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005888674
data_agm005888674
_cell_length_a     8.87265
_cell_length_b     11.16150
_cell_length_c     11.35707
_cell_angle_alpha  90.00001
_cell_angle_beta   89.69702
_cell_angle_gamma  90.00000
_cell_volume       1124.69853
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.06443 0.40298 0.07950 1.00000
  Ta2 Ta 0.06443 0.59702 0.57950 1.00000
  Ta3 Ta 0.93557 0.40298 0.42050 1.00000
  Ta4 Ta 0.93557 0.59702 0.92050 1.00000
  I1 I 0.91787 0.16061 0.41095 1.00000
  I2 I 0.08213 0.16061 0.08905 1.00000
  I3 I 0.91787 0.83939 0.91095 1.00000
  I4 I 0.08213 0.83939 0.58905 1.00000
  Cl1 Cl 0.68935 0.42923 0.47495 1.00000
  Cl2 Cl 0.68935 0.57077 0.97495 1.00000
  Cl3 Cl 0.16709 0.59468 0.79705 1.00000
  Cl4 Cl 0.05504 0.62753 0.10500 1.00000
  Cl5 Cl 0.16709 0.40532 0.29705 1.00000
  Cl6 Cl 0.31065 0.57077 0.52505 1.00000
  Cl7 Cl 0.94496 0.62753 0.39500 1.00000
  Cl8 Cl 0.83291 0.59468 0.70295 1.00000
  Cl9 Cl 0.94496 0.37247 0.89500 1.00000
  Cl10 Cl 0.83291 0.40532 0.20295 1.00000
  Cl11 Cl 0.31065 0.42923 0.02505 1.00000
  Cl12 Cl 0.05504 0.37247 0.60500 1.00000
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